Geometry & MOs

Info

ID:

296840

PubChem CID:

117596139

Reduced:

N4O22C33H38 (1)

Stoich.:

A4B22C33D38 (1)

Weight, g/mol:

667.363426

ΔHf, kcal/mol:

-603.71

Dipole, Da:

9.61

IP(EA), eV:

 -9.64(-1.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-chloro-N,N-bis(2-chloroethyl)ethanamine;4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;hydrochloride

Drug info:

PubChemData

Smile

COC1=CC(=C(C(=C1)OC)C(=O)C2=CC=CC=C2)O.C(C[N+](=O)[O-])C(=O)OCC1C(C(C(C(O1)O)OC(=O)CC[N+](=O)[O-])OC(=O)CC[N+](=O)[O-])OC(=O)CC[N+](=O)[O-]

DOS

IR

Vibrations